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Information card for entry 4114224
Preview
| Coordinates | 4114224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H34 Cl2 N2 O4 Pd |
|---|---|
| Calculated formula | C22 H34 Cl2 N2 O4 Pd |
| SMILES | [Pd]12(OC(=CC(=[O]2)C)C)[N](CC(C)(C)C)=C2C(O1)=CC(=O)C(=C2)NCC(C)(C)C.ClCCl |
| Title of publication | A 6π + 6π Potentially Antiaromatic Zwitterion Preferred to a Quinoidal Structure: Its Reactivity Toward Organic and Inorganic Reagents |
| Authors of publication | Pierre Braunstein; Olivier Siri; Jean-philippe Taquet; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 12246 - 12256 |
| a | 9.483 ± 0.005 Å |
| b | 11.395 ± 0.005 Å |
| c | 12.583 ± 0.005 Å |
| α | 102.76 ± 0.005° |
| β | 90.876 ± 0.005° |
| γ | 97.566 ± 0.005° |
| Cell volume | 1313.2 ± 1 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0978 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114224.cif |
| 178913 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42. |
4114224.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114224.cif |
| 67509 | 2012-09-27 | cif/ Adding structures of 4114224 via cif-deposit CGI script. |
4114224.cif |
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Users of the data should acknowledge the original authors of the
structural data.